Crystallography Open Database

Information card for entry 4334587

Preview

Coordinates	4334587.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C24 H18 Fe2 S0
Calculated formula	C24 H18 Fe2
SMILES	[cH]12[cH]3[cH]4[cH]5[cH]1[Fe]16782345[cH]2[cH]7[cH]6[c]1([cH]82)C#CC#C[c]12[cH]3[cH]4[cH]5[cH]1[Fe]16782345[cH]2[cH]8[cH]7[cH]6[cH]12
Title of publication	Long-Range Intramolecular Electronic Communication in Bis(ferrocenylethynyl) Complexes Incorporating Conjugated Heterocyclic Spacers: Synthesis, Crystallography, and Electrochemistry
Authors of publication	Hakikulla H. Shah; Rayya A. Al-Balushi; Mohammed K. Al-Suti; Muhammad S. Khan; Christopher H. Woodall; Kieran C. Molloy; Paul R. Raithby; Thomas P. Robinson; Sara E. C. Dale; Frank Marken
Journal of publication	Inorganic Chemistry
Year of publication	2013
Journal volume	52
Pages of publication	4898 - 4908
a	7.506 ± 0.0002 Å
b	10.203 ± 0.0003 Å
c	11.679 ± 0.0004 Å
α	90°
β	96.528 ± 0.001°
γ	90°
Cell volume	888.62 ± 0.05 Å³
Cell temperature	150 ± 2 K
Ambient diffraction temperature	150 K
Number of distinct elements	4
Space group number	14
Hermann-Mauguin space group symbol	P 1 21/c 1
Hall space group symbol	-P 2ybc
Residual factor for all reflections	0.0404
Residual factor for significantly intense reflections	0.0261
Weighted residual factors for significantly intense reflections	0.0615
Weighted residual factors for all reflections included in the refinement	0.0668
Goodness-of-fit parameter for all reflections included in the refinement	1.067
Diffraction radiation wavelength	0.71073 Å
Diffraction radiation type	MoKα
Has coordinates	Yes
Has disorder	No
Has F_obs	No

Version history

Revision	Date	Message	Files
179448 (current)	2016-03-23	cif/4/33/ (antanas@kurmis) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries in subrange 4/33/45.	4334587.cif
100455	2014-02-06	cif/ Adding structures of 4334587 via cif-deposit CGI script.	4334587.cif